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Ta6FeTc5

Alexandria ALEX

Alex-ID: agm006111069 · Space group: Immm (#71)

Basic Information

Formula
Ta6FeTc5
Alex-ID
agm006111069
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.39
ų
Cell a
4.4931
Å
Cell b
6.3541
Å
Cell c
7.7510
Å
α angle
114.20
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6FeTc5
Tc
5.00 · 41.7%
Fe
1.00 · 8.3%
Ta
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-136.4436
eV
Raw total energy
-136.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.1798
Total magnetisation
0.6377
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ta5Tc3 Ta6Fe7 TaTc

Computed at

2023-08-26 14:11:27.772941

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111069).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006111069
data_agm006111069
_cell_length_a     4.49314
_cell_length_b     6.35414
_cell_length_c     7.75103
_cell_angle_alpha  114.19727
_cell_angle_beta   106.84759
_cell_angle_gamma  90.00204
_cell_volume       191.38802
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tc1 Tc 0.66533 0.16533 0.33065 1.00000
  Tc2 Tc 0.33326 0.33326 0.66653 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66674 0.66674 0.33347 1.00000
  Tc5 Tc 0.33467 0.83467 0.66935 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.83457 0.58571 0.66905 1.00000
  Ta2 Ta 0.83449 0.08335 0.66905 1.00000
  Ta3 Ta 0.50009 0.75215 0.00000 1.00000
  Ta4 Ta 0.49991 0.24785 1.00000 1.00000
  Ta5 Ta 0.16551 0.91665 0.33095 1.00000
  Ta6 Ta 0.16543 0.41429 0.33095 1.00000
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